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. Author manuscript; available in PMC: 2019 Jan 8.
Published in final edited form as: ChemMedChem. 2017 Nov 27;13(1):48–66. doi: 10.1002/cmdc.201700663

Table 2.

Small modifications to the hit compound - 1

graphic file with name nihms957779u2.jpg
Cmpd X R1 R2 R3 R4 GAK DSF
ΔTm (°C)a 		Binding displacement assay Ki (μM) NAK selectivityb
GAK AAK1 BMP2K STK16
1 CH H OMe OMe OMe 6.3 0.0039 54 >100 17 4300
4 CH H OMe H OMe 4.3 0.054 34 85 52 640
5 CH H OMe OMe H 3.4 0.058 24 44 24 420
6 CH OMe H OMe H 1.8 0.86 71 >100 70 81
7 CH OMe H H OMe 2.6 0.14 80 >100 58 420
8 CH H H OMe H 1.7 0.73 56 75 19 26
9 CH H OMe H H 5.8 0.0057 14 23 18 2500
10 CH OMe H H H 3.0 0.044 4.8 11 29 110
11 CH H OCH2O H 3.2 0.29 30 60 25 85
12 CH H OCH2CH2O H 1.5 0.88 44 56 13 14
13 N H OMe OMe OMe 2.4 0.037 7.8 18 2.7 73
14 N H OMe H OMe 0.7 0.31 >100 >100 8.0 26
15 N H H OMe H 0.3 1.8 11 >100 2.7 1.5
a

Average of 4 experiments

b

Selectivity against the nearest NAK family member